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First-principles study on the mechanical and electronic properties of energetic molecular perovskites AM(ClO₄)₃ (A = C₆H₁₄N₂ ²⁺, C₄H₁₂N₂ ²⁺, C₆H₁₄N₂O²⁺; M = Na⁺, K⁺).

ABSTRACT: Density functional theory (DFT) simulations were conducted to study the crystal structures, and mechanical and electronic properties of a series of new energetic molecular perovskites, including (C₆H₁₄N₂)[Na(ClO₄)₃], (C₆H₁₄N₂)[K(ClO₄)₃], (C₄H₁₂N₂)[Na(ClO₄)₃] and (C₆H₁₄N₂O)[K(ClO₄)₃], abbreviated as DAP-1, DAP-2, PAP-1, and DAP-O2, respectively. By calculating the elastic constants, moduli (Young's modulus E, bulk modulus B, and shear modulus G), Poisson ratio ν and Pugh's ratio B/G, we found that the four energetic molecular perovsk

SUBMITTER: Li Q

PROVIDER: S-EPMC9428670 | biostudies-literature | 2022 Aug

REPOSITORIES: biostudies-literature

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First-principles study on the mechanical and electronic properties of energetic molecular perovskites AM(ClO₄)₃ (A = C₆H₁₄N₂ ²⁺, C₄H₁₂N₂ ²⁺, C₆H₁₄N₂O²⁺; M = Na⁺, K⁺).

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First-principles study on the mechanical and electronic properties of energetic molecular perovskites AM(ClO4)3 (A = C6H14N2 2+, C4H12N2 2+, C6H14N2O2+; M = Na+, K+).

OmicsDI is part of the ELIXIR infrastructure

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First-principles study on the mechanical and electronic properties of energetic molecular perovskites AM(ClO₄)₃ (A = C₆H₁₄N₂ ²⁺, C₄H₁₂N₂ ²⁺, C₆H₁₄N₂O²⁺; M = Na⁺, K⁺).